@MOLECULE DB02071 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 -1.1323 -1.5595 -0.1803 S 1 noname -0.0961 2 O1 -1.9013 -2.9712 -0.0959 O.2 1 noname -0.1942 3 O2 -1.9232 -0.7302 -1.3092 O.2 1 noname -0.1942 4 N1 -1.3167 -0.6685 1.3279 N.3 1 noname 0.0936 5 C1 0.4799 -1.9115 -0.8582 C.2 1 noname 0.0070 6 C2 -2.2510 -1.0395 2.3662 C.2 1 noname 0.0141 7 C3 -0.7891 0.6907 1.2738 C.3 1 noname 0.0484 8 C4 1.3344 -2.8531 -0.1946 C.2 1 noname 0.0247 9 C5 0.8441 -1.2950 -2.1074 C.2 1 noname 0.0247 10 C6 -2.0291 -1.0599 3.8294 C.2 1 noname 0.0011 11 C7 -3.6090 -1.3991 1.9432 C.2 1 noname -0.0276 12 C8 0.5910 1.1555 0.8908 C.2 1 noname -0.0130 13 C9 2.5709 -3.2089 -0.8093 C.2 1 noname -0.0053 14 C10 2.0749 -1.6482 -2.7259 C.2 1 noname -0.0053 15 C11 -0.8758 -0.7665 4.6940 C.2 1 noname 0.0507 16 C12 -3.1142 -1.4641 4.6847 C.2 1 noname -0.0223 17 C13 -4.6083 -1.8095 2.8575 C.2 1 noname -0.0449 18 C14 -4.2505 -1.3340 0.6180 C.3 1 noname 0.0053 19 C15 0.7807 2.5647 0.7874 C.2 1 noname 0.0061 20 C16 1.7642 0.3586 0.6848 C.2 1 noname -0.0324 21 C17 2.8953 -2.6158 -2.0707 C.2 1 noname 0.0299 22 O3 -0.9124 -0.7816 5.9594 O.2 1 noname -0.2824 23 N2 0.4115 -0.4866 4.4399 N.3 1 noname 0.0125 24 C18 -4.3771 -1.8503 4.2365 C.2 1 noname -0.0603 25 N3 2.0395 3.0617 0.5234 N.2 1 noname -0.2517 26 C19 3.0659 0.8571 0.4068 C.2 1 noname -0.0243 27 O4 4.0287 -3.0056 -2.6993 O.3 1 noname -0.2737 28 O5 0.9949 -0.3636 3.3231 O.3 1 noname -0.3176 29 C20 3.1530 2.2721 0.3365 C.2 1 noname -0.0025 30 C21 5.1062 -2.1763 -2.2899 C.3 1 noname 0.0423 31 H1 -1.4262 1.1423 0.5133 H 1 noname 0.0500 32 H2 -0.8789 1.0016 2.3146 H 1 noname 0.0500 33 H3 1.0485 -3.2912 0.7617 H 1 noname 0.0640 34 H4 0.1906 -0.5636 -2.5829 H 1 noname 0.0640 35 H5 3.2488 -3.9143 -0.3287 H 1 noname 0.0650 36 H6 2.3787 -1.1934 -3.6688 H 1 noname 0.0650 37 H7 -2.9669 -1.4789 5.7646 H 1 noname 0.0631 38 H8 -5.5901 -2.1044 2.4869 H 1 noname 0.0626 39 H9 -4.4285 -2.3446 0.2505 H 1 noname 0.0280 40 H10 -5.1998 -0.8046 0.6995 H 1 noname 0.0280 41 H11 -3.5977 -0.8046 -0.0761 H 1 noname 0.0280 42 H12 -0.0430 3.2677 0.9111 H 1 noname 0.0842 43 H13 1.6568 -0.7244 0.7452 H 1 noname 0.0627 44 H14 1.0438 -0.3456 5.2148 H 1 noname 0.1644 45 H15 -5.1506 -2.1704 4.9345 H 1 noname 0.0622 46 H16 3.9280 0.2066 0.2593 H 1 noname 0.0638 47 H17 1.1831 -1.2333 2.9629 H 1 noname 0.2380 48 H18 4.1027 2.7668 0.1330 H 1 noname 0.0839 49 H19 5.1471 -2.1448 -1.2011 H 1 noname 0.0535 50 H20 6.0421 -2.5790 -2.6772 H 1 noname 0.0535 51 H21 4.9565 -1.1684 -2.6772 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 10 16 1 16 11 17 2 17 11 18 1 18 12 19 2 19 12 20 1 20 13 21 2 21 14 21 1 22 15 22 2 23 15 23 1 24 16 24 2 25 17 24 1 26 19 25 1 27 20 26 2 28 21 27 1 29 23 28 1 30 25 29 2 31 26 29 1 32 27 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 13 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 23 44 1 47 24 45 1 48 26 46 1 49 28 47 1 50 29 48 1 51 30 49 1 52 30 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1